(Z)-2-(2,6-dichlorophenyl)-3-[5-[1-(oxolan-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile

C23H17Cl2N5O — CID 90466503

IUPAC(Z)-2-(2,6-dichlorophenyl)-3-[5-[1-(oxolan-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile
SMILESN#C/C(=C\c1c[nH]c2ncc(-c3cnn(C4CCOC4)c3)cc12)c1c(Cl)cccc1Cl
InChIInChI=1S/C23H17Cl2N5O/c24-20-2-1-3-21(25)22(20)14(8-26)6-16-10-28-23-19(16)7-15(9-27-23)17-11-29-30(12-17)18-4-5-31-13-18/h1-3,6-7,9-12,18H,4-5,13H2,(H,27,28)/b14-6+
InChIKeyAEDQOUGFJNXICO-MKMNVTDBSA-N
MW450.33 g/mol
LogP5.76
Rot. Bonds4

About (Z)-2-(2,6-dichlorophenyl)-3-[5-[1-(oxolan-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile

(Z)-2-(2,6-dichlorophenyl)-3-[5-[1-(oxolan-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile (PubChem CID 90466503) has the molecular formula C23H17Cl2N5O and a molecular weight of 450.33 g/mol. Its IUPAC name is (Z)-2-(2,6-dichlorophenyl)-3-[5-[1-(oxolan-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(2,6-dichlorophenyl)-3-[5-[1-(oxolan-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile
PubChem CID90466503
Molecular FormulaC23H17Cl2N5O
Molecular Weight450.33 g/mol
Exact Mass449.08
IUPAC Name(Z)-2-(2,6-dichlorophenyl)-3-[5-[1-(oxolan-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile
SMILESN#C/C(=C\c1c[nH]c2ncc(-c3cnn(C4CCOC4)c3)cc12)c1c(Cl)cccc1Cl
InChIInChI=1S/C23H17Cl2N5O/c24-20-2-1-3-21(25)22(20)14(8-26)6-16-10-28-23-19(16)7-15(9-27-23)17-11-29-30(12-17)18-4-5-31-13-18/h1-3,6-7,9-12,18H,4-5,13H2,(H,27,28)/b14-6+
InChIKeyAEDQOUGFJNXICO-MKMNVTDBSA-N
XLogP5.76
TPSA79.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.33
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze (Z)-2-(2,6-dichlorophenyl)-3-[5-[1-(oxolan-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(2,6-dichlorophenyl)-3-[5-[1-(oxolan-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile?
The IUPAC name of (Z)-2-(2,6-dichlorophenyl)-3-[5-[1-(oxolan-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile (CID 90466503) is (Z)-2-(2,6-dichlorophenyl)-3-[5-[1-(oxolan-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(2,6-dichlorophenyl)-3-[5-[1-(oxolan-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile?
The canonical SMILES for (Z)-2-(2,6-dichlorophenyl)-3-[5-[1-(oxolan-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile is N#C/C(=C\c1c[nH]c2ncc(-c3cnn(C4CCOC4)c3)cc12)c1c(Cl)cccc1Cl.
What is the InChIKey of (Z)-2-(2,6-dichlorophenyl)-3-[5-[1-(oxolan-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile?
The InChIKey is AEDQOUGFJNXICO-MKMNVTDBSA-N. The full InChI is InChI=1S/C23H17Cl2N5O/c24-20-2-1-3-21(25)22(20)14(8-26)6-16-10-28-23-19(16)7-15(9-27-23)17-11-29-30(12-17)18-4-5-31-13-18/h1-3,6-7,9-12,18H,4-5,13H2,(H,27,28)/b14-6+.
What are the key properties of (Z)-2-(2,6-dichlorophenyl)-3-[5-[1-(oxolan-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile?
(Z)-2-(2,6-dichlorophenyl)-3-[5-[1-(oxolan-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile has a molecular weight of 450.33 g/mol, XLogP of 5.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(2,6-dichlorophenyl)-3-[5-[1-(oxolan-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile is sourced from PubChem (CID 90466503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).